N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide

C60H70N12O8S2 — CID 46914032

IUPACN-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
SMILESNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C60H70N12O8S2/c61-25-13-27-63-55(75)47(31-39-15-3-1-4-16-39)67-57(77)51-23-11-29-71(51)59(79)49(69-53(73)43-33-41-19-7-9-21-45(41)65-35-43)37-81-82-38-50(70-54(74)44-34-42-20-8-10-22-46(42)66-36-44)60(80)72-30-12-24-52(72)58(78)68-48(56(76)64-28-14-26-62)32-40-17-5-2-6-18-40/h1-10,15-22,33-36,47-52H,11-14,23-32,37-38,61-62H2,(H,63,75)(H,64,76)(H,67,77)(H,68,78)(H,69,73)(H,70,74)/t47-,48-,49-,50-,51-,52-/m0/s1
InChIKeySAXNFYVUCCZUSV-UTEXNEJUSA-N
MW1151.43 g/mol
LogP3.43
Rot. Bonds27

About N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide

N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide (PubChem CID 46914032) has the molecular formula C60H70N12O8S2 and a molecular weight of 1151.43 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
PubChem CID46914032
Molecular FormulaC60H70N12O8S2
Molecular Weight1151.43 g/mol
Exact Mass1150.49
IUPAC NameN-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
SMILESNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C60H70N12O8S2/c61-25-13-27-63-55(75)47(31-39-15-3-1-4-16-39)67-57(77)51-23-11-29-71(51)59(79)49(69-53(73)43-33-41-19-7-9-21-45(41)65-35-43)37-81-82-38-50(70-54(74)44-34-42-20-8-10-22-46(42)66-36-44)60(80)72-30-12-24-52(72)58(78)68-48(56(76)64-28-14-26-62)32-40-17-5-2-6-18-40/h1-10,15-22,33-36,47-52H,11-14,23-32,37-38,61-62H2,(H,63,75)(H,64,76)(H,67,77)(H,68,78)(H,69,73)(H,70,74)/t47-,48-,49-,50-,51-,52-/m0/s1
InChIKeySAXNFYVUCCZUSV-UTEXNEJUSA-N
XLogP3.43
TPSA293.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.43
LogP ≤ 53.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide (CID 46914032) is N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide is NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSSC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The InChIKey is SAXNFYVUCCZUSV-UTEXNEJUSA-N. The full InChI is InChI=1S/C60H70N12O8S2/c61-25-13-27-63-55(75)47(31-39-15-3-1-4-16-39)67-57(77)51-23-11-29-71(51)59(79)49(69-53(73)43-33-41-19-7-9-21-45(41)65-35-43)37-81-82-38-50(70-54(74)44-34-42-20-8-10-22-46(42)66-36-44)60(80)72-30-12-24-52(72)58(78)68-48(56(76)64-28-14-26-62)32-40-17-5-2-6-18-40/h1-10,15-22,33-36,47-52H,11-14,23-32,37-38,61-62H2,(H,63,75)(H,64,76)(H,67,77)(H,68,78)(H,69,73)(H,70,74)/t47-,48-,49-,50-,51-,52-/m0/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide has a molecular weight of 1151.43 g/mol, XLogP of 3.43, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxo-2-(quinoline-3-carbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 46914032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).